How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins

Klusák, Vojtěch; Dobeš, P.; Černý, Jiří; Vondrášek, Jiří

doi:https://dx.doi.org/10.1135/cccc2011033

Number of the records: 1

How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins

1.

SYSNO ASEP	0369237
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins
Author(s)	Klusák, Vojtěch (UOCHB-X) Dobeš, P. (CZ) Černý, Jiří (BTO-N)_{RID, ORCID} Vondrášek, Jiří (UOCHB-X)_{RID, ORCID}
Number of authors	4
Source Title	Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765 Roč. 76, č. 5 (2011), s. 605-618
Number of pages	14 s.
Language	eng - English
Country	CZ - Czech Republic
Keywords	pair interactions ; amino acids ; protein stabilisation ; peptides ; correlated ab initio methods
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GAP208/10/0725 GA ČR - Czech Science Foundation (CSF)
	LH11020 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
	AV0Z50520701 - BTO-N (2007-2013)
UT WOS	000290280100016
DOI	10.1135/cccc2011033
Annotation	To determine reasonably which amino acid side chain contributes significantly to the stability of a protein or to the stability of a protein–ligand complex is not a straightforward task. We suggest a partial but systematic solution of the problem by a specific fragmentation of a protein chain into blocks of single amino acid side chains with their corresponding backbone part. The reference data obtained by the RI-MP2 method with the cc-pVDZ basis set were compared with RIDFT, RIDFT augmented by the dispersion term, SCC-DFTB-D and Hartree–Fock calculations.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
Year of Publishing	2012

Number of the records: 1